4ZJC
 
 | | Structures of the human OX1 orexin receptor bound to selective and dual antagonists | | Descriptor: | OLEIC ACID, [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone, human OX1R fusion protein to P.abysii glycogen synthase | | Authors: | Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P.J, Renger, J.J, Rosenbaum, D.M. | | Deposit date: | 2015-04-29 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.832 Å) | | Cite: | Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors.
Nat.Struct.Mol.Biol., 23, 2016
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6BID
 | | 1.15 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor | | Descriptor: | 3C-like protease, benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-11-01 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
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5VEP
 | | MOUSE KYNURENINE AMINOTRANSFERASE III, RE-REFINEMENT OF THE PDB STRUCTURE 3E2F | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Porebski, P, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-29 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Detect, correct, retract: How to manage incorrect structural models.
FEBS J., 285, 2018
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7K4X
 | | Crystal structure of Kemp Eliminase HG3.7 in complex with the transition state analog 6-nitrobenzotriazole | | Descriptor: | 6-NITROBENZOTRIAZOLE, ACETATE ION, Endo-1,4-beta-xylanase, ... | | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis.
Science, 370, 2020
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1W1Z
 | | Structure of the plant like 5-Aminolaevulinic Acid Dehydratase from Chlorobium vibrioforme | | Descriptor: | DELTA-AMINOLEVULINIC ACID DEHYDRATASE, LAEVULINIC ACID, MAGNESIUM ION | | Authors: | Coates, L, Beaven, G, Erskine, P.T, Beale, S.I, Avissar, Y.J, Gill, R, Mohammed, F, Wood, S.P, Shoolingin-Jordan, P, Cooper, J.B. | | Deposit date: | 2004-06-24 | | Release date: | 2004-09-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The X-ray structure of the plant like 5-aminolaevulinic acid dehydratase from Chlorobium vibrioforme complexed with the inhibitor laevulinic acid at 2.6 A resolution.
J. Mol. Biol., 342, 2004
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8BO4
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1 | | Descriptor: | 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, GLYCEROL | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, M, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO3
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | | Descriptor: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO5
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | | Descriptor: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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5T5K
 | | Structure of histone-based chromatin in Archaea | | Descriptor: | CACODYLATE ION, DNA (90-MER), DNA-binding protein HMf-2 | | Authors: | Bhattacharyya, S, Mattiroli, F, Dyer, P.N, Sandman, K, Reeve, J.N, Luger, K. | | Deposit date: | 2016-08-31 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Structure of histone-based chromatin in Archaea.
Science, 357, 2017
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7Z48
 | | Bottom part (C5) of bacteriophage SU10 capsid | | Descriptor: | Major head protein | | Authors: | Siborova, M, Fuzik, T, Prochazkova, M, Novacek, J, Plevka, P. | | Deposit date: | 2022-03-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Tail proteins of phage SU10 reorganize into the nozzle for genome delivery.
Nat Commun, 13, 2022
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3JQ5
 | | Phospholipase A2 Prevents the Aggregation of Amyloid Beta Peptides: Crystal Structure of the Complex of Phospholipase A2 with Octapeptide Fragment of Amyloid Beta Peptide, Asp-Ala-Glu-Phe-Arg-His-Asp-Ser at 2 A Resolution | | Descriptor: | Amyloid Beta Peptide, CALCIUM ION, Phospholipase A2 isoform 3 | | Authors: | Mirza, Z, Vikram, G, Singh, N, Sinha, M, Bhushan, A, Sharma, S, Srinivasan, A, Kaur, P, Singh, T.P. | | Deposit date: | 2009-09-06 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Phospholipase A2 Prevents the Aggregation of Amyloid Beta Peptides: Crystal Structure of the Complex of Phospholipase A2 with Octapeptide Fragment of Amyloid Beta Peptide, Asp-Ala-Glu-Phe-Arg-His-Asp-Ser at 2 A Resolution
To be Published
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5LDO
 | | Crystal structure of E.coli LigT complexed with 3'-AMP | | Descriptor: | RNA 2',3'-cyclic phosphodiesterase, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate | | Authors: | Myllykoski, M, Kursula, P. | | Deposit date: | 2016-06-27 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.752 Å) | | Cite: | Structural aspects of nucleotide ligand binding by a bacterial 2H phosphoesterase.
PLoS ONE, 12, 2017
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6ZTK
 | | Crystal structure of Mialostatin, a gut cystatin from the hard tick Ixodes ricinus | | Descriptor: | FRAGMENT OF TRITON X-100, Mialostatin, SULFATE ION | | Authors: | Busa, M, Rezacova, P, Mares, M. | | Deposit date: | 2020-07-20 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Mialostatin, a Novel Midgut Cystatin from Ixodes ricinus Ticks: Crystal Structure and Regulation of Host Blood Digestion.
Int J Mol Sci, 22, 2021
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2VGD
 | | Crystal structure of environmental isolated GH11 in complex with xylobiose and feruloyl-arabino-xylotriose | | Descriptor: | 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-alpha-L-ribofuranose, ENXYN11A, GLYCEROL, ... | | Authors: | Vardakou, M, Dumon, C, Flint, J.E, Murray, J.W, Christakopoulos, P, Weiner, D.P, Juge, N, Lewis, R.J, Gilbert, H.J. | | Deposit date: | 2007-11-12 | | Release date: | 2007-12-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Understanding the Structural Basis for Substrate and Inhibitor Recognition in Eukaryotic Gh11 Xylanases.
J.Mol.Biol., 375, 2008
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1FRT
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1OKV
 | | Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Ile-Phe-NH2 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, H-ARG-ARG-LEU-ILE-PHE-NH2 | | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | | Deposit date: | 2003-07-30 | | Release date: | 2003-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange
Structure, 11, 2003
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5LH4
 | | Trypsin inhibitors for the treatment of pancreatitis - cpd 1 | | Descriptor: | (2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiering, N, D'Arcy, A, Skaanderup, P, Simic, O, Brandl, T, Woelcke, J. | | Deposit date: | 2016-07-08 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Trypsin inhibitors for the treatment of pancreatitis.
Bioorg. Med. Chem. Lett., 26, 2016
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5YMY
 | | The structure of the complex between Rpn13 and K48-diUb | | Descriptor: | Proteasomal ubiquitin receptor ADRM1, Ubiquitin | | Authors: | Liu, Z, Dong, X, Gong, Z, Yi, H.W, Liu, K, Yang, J, Zhang, W.P, Tang, C. | | Deposit date: | 2017-10-22 | | Release date: | 2019-03-13 | | Last modified: | 2019-04-24 | | Method: | SOLUTION NMR | | Cite: | Structural basis for the recognition of K48-linked Ub chain by proteasomal receptor Rpn13.
Cell Discov, 5, 2019
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4C38
 | | PKA-S6K1 Chimera with compound 21e (CCT239066) bound | | Descriptor: | 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, ... | | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | | Deposit date: | 2013-08-21 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
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4GUS
 | | Crystal structure of LSD2-NPAC with H3 in space group P3221 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Histone H3.3, ... | | Authors: | Chen, F, Dong, Z, Fang, J, Yang, Y, Li, Z, Xu, Y, Yang, H, Wang, P, Fang, R, Shi, Y, Xu, Y. | | Deposit date: | 2012-08-29 | | Release date: | 2013-01-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | LSD2/KDM1B and its cofactor NPAC/GLYR1 endow a structural and molecular model for regulation of H3K4 demethylation
Mol.Cell, 49, 2013
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1TUH
 | | Structure of Bal32a from a Soil-Derived Mobile Gene Cassette | | Descriptor: | ACETATE ION, hypothetical protein EGC068 | | Authors: | Robinson, A, Wu, P.S.-C, Harrop, S.J, Schaeffer, P.M, Dixon, N.E, Gillings, M.R, Holmes, A.J, Nevalainen, K.M.H, Otting, G, Stokes, H.W, Curmi, P.M.G, Mabbutt, B.C. | | Deposit date: | 2004-06-25 | | Release date: | 2004-07-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Integron-associated Mobile Gene Cassettes Code for Folded Proteins: The Structure of Bal32a, a New Member of the Adaptable alpha+beta Barrel Family
J.Mol.Biol., 346, 2005
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8HQQ
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8HQR
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8PWZ
 | | Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadBD from Mycobacterium tuberculosis | | Descriptor: | (3R)-hydroxyacyl-ACP dehydratase subunit HadB, UPF0336 protein Rv0504c | | Authors: | Rima, J, Grimoire, Y, Bories, P, Bardou, F, Quemard, A, Bon, C, Mourey, L, Tranier, S. | | Deposit date: | 2023-07-22 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.00196719 Å) | | Cite: | HadBD dehydratase from Mycobacterium tuberculosis fatty acid synthase type II: A singular structure for a unique function.
Protein Sci., 33, 2024
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5LE2
 | | Crystal structure of DARPin-DARPin rigid fusion, variant DDD_D12_15_D12_15_D12 | | Descriptor: | ACETATE ION, DDD_D12_15_D12_15_D12, THIOCYANATE ION | | Authors: | Batyuk, A, Wu, Y, Mittl, P.R, Plueckthun, A. | | Deposit date: | 2016-06-29 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rigidly connected multispecific artificial binders with adjustable geometries.
Sci Rep, 7, 2017
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